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The Structure of Small Molecules and Ions pp 197–208Cite as

Direct Calculation of Molecular Transition Energies by the Open-Shell Coupled-Cluster Method

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Abstract

The exp(S) or coupled-cluster (CC) method1–5 has been used widely in recent years for ab initio electronic structure calculations in closed-shell, non-degenerate systems, with highly satisfactory results.6 The CCSD approximation,7 in which single and double excitations are included to all orders, is usually employed; a few calculations including the effect of triple excitations (CCSDT) have appeared recently.8 The theory becomes considerably more complicated when the system of interest cannot be described in terms of a closed-shell structure. A variety of multireference, open-shell (OSCC) formulations, designed to handle such situations, have been described.9–23

Supported in part by the U.S.-Israel Binational Science Foundation.

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Authors and Affiliations

  1. School of Chemistry, Tel Aviv University, 69978, Tel Aviv, Israel

    Uzi Kaldor & Sigalit Ben-Shlomo

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  1. Uzi Kaldor
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  2. Sigalit Ben-Shlomo
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  1. Weizmann Institute of Science, Rehovot, Israel

    Ron Naaman  & Zeev Vager  & 

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© 1988 Plenum Press, New York

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Kaldor, U., Ben-Shlomo, S. (1988). Direct Calculation of Molecular Transition Energies by the Open-Shell Coupled-Cluster Method. In: Naaman, R., Vager, Z. (eds) The Structure of Small Molecules and Ions. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-7424-4_21

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  • DOI: https://doi.org/10.1007/978-1-4684-7424-4_21

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